Dear all, I wan to calculate energy of one Cu atom, what will be your suggestion? calculating it by placing one copper atom in a bigbox or calculating bulk energy and dividing it by no of atoms(4)?, in later case then whether I need to do something with cohesive energy as well?
Many thanks in advance. Best regards, Abhishek Mishra TSU, JNCASR, Bangalore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131118/c0dc043f/attachment.html
